Chlorine in PDB 4q9o: Crystal Structure of Upps + Inhibitor

The structure of Crystal Structure of Upps + Inhibitor, PDB code: 4q9o was solved by S.Liu, X.Qiu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.82 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.590, 131.530, 53.170, 90.00, 102.29, 90.00
R / Rfree (%)	19.6 / 23.7

The binding sites of Chlorine atom in the Crystal Structure of Upps + Inhibitor (pdb code 4q9o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Upps + Inhibitor, PDB code: 4q9o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Upps + Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Upps + Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:71.7 occ:1.00 CL A:2ZW301 0.0 71.7 1.0 C12 A:2ZW301 1.7 70.9 1.0 C13 A:2ZW301 2.7 70.5 1.0 C11 A:2ZW301 2.7 69.5 1.0 H16 A:2ZW301 2.8 72.0 0.0 C21 A:2ZW301 3.0 74.0 1.0 CE A:MET49 3.6 75.1 1.0 N22 A:2ZW301 3.6 77.3 1.0 O A:PHE94 3.6 76.1 1.0 C25 A:2ZW301 3.7 74.4 1.0 H12 A:2ZW301 3.8 69.6 0.0 CD2 A:TYR98 3.9 71.5 1.0 CA A:TYR95 3.9 70.8 1.0 C14 A:2ZW301 4.0 69.0 1.0 C A:PHE94 4.0 77.3 1.0 CB A:TYR98 4.0 67.5 1.0 CA A:PRO91 4.0 69.3 1.0 C16 A:2ZW301 4.0 65.3 1.0 CG2 A:VAL99 4.0 62.6 1.0 N3 A:2ZW301 4.1 69.8 1.0 C3 A:2ZW301 4.1 72.4 1.0 N A:TYR95 4.1 72.7 1.0 CG A:TYR98 4.4 69.6 1.0 O A:TYR95 4.4 74.4 1.0 O A:PRO91 4.4 75.2 1.0 C15 A:2ZW301 4.5 67.1 1.0 CB A:PRO91 4.5 69.1 1.0 C24 A:2ZW301 4.5 76.7 1.0 O23 A:2ZW301 4.5 78.7 1.0 C A:TYR95 4.6 76.1 1.0 C A:PRO91 4.7 75.2 1.0 O A:LEU90 4.7 75.9 1.0 N A:VAL99 4.8 63.8 1.0 H17 A:2ZW301 4.8 69.6 0.0 O3 A:2ZW301 4.9 73.0 1.0 H19 A:2ZW301 4.9 64.1 0.0 CE2 A:TYR98 4.9 73.5 1.0 N A:PRO91 4.9 70.4 1.0 CB A:TYR95 5.0 71.8 1.0 CA A:TYR98 5.0 67.5 1.0 C41 A:2ZW301 5.0 68.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Upps + Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Upps + Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:61.2 occ:1.00 CL B:2ZW301 0.0 61.2 1.0 C12 B:2ZW301 1.7 57.7 1.0 C13 B:2ZW301 2.7 54.6 1.0 C11 B:2ZW301 2.7 55.4 1.0 H16 B:2ZW301 2.8 55.9 0.0 C21 B:2ZW301 3.0 60.8 1.0 H12 B:2ZW301 3.4 59.9 0.0 C25 B:2ZW301 3.5 62.7 1.0 CE B:MET49 3.6 61.4 1.0 O B:PHE94 3.6 65.7 1.0 N22 B:2ZW301 3.7 65.5 1.0 N3 B:2ZW301 3.8 59.7 1.0 CA B:PRO91 3.9 54.8 1.0 CD2 B:TYR98 3.9 60.2 1.0 C3 B:2ZW301 3.9 61.7 1.0 CA B:TYR95 3.9 62.6 1.0 C B:PHE94 4.0 66.2 1.0 C14 B:2ZW301 4.0 51.5 1.0 C16 B:2ZW301 4.0 49.3 1.0 CB B:TYR98 4.0 56.4 1.0 N B:TYR95 4.1 63.7 1.0 CG2 B:VAL99 4.2 57.5 1.0 O B:PRO91 4.3 57.8 1.0 C24 B:2ZW301 4.3 66.8 1.0 CG B:TYR98 4.4 58.5 1.0 CB B:PRO91 4.4 54.7 1.0 O B:TYR95 4.5 66.4 1.0 O23 B:2ZW301 4.5 68.3 1.0 C15 B:2ZW301 4.5 48.4 1.0 O B:LEU90 4.6 62.7 1.0 C B:PRO91 4.6 58.7 1.0 C B:TYR95 4.7 67.8 1.0 O3 B:2ZW301 4.8 65.9 1.0 N B:PRO91 4.8 56.3 1.0 H17 B:2ZW301 4.8 52.0 0.0 C41 B:2ZW301 4.9 58.4 1.0 N B:VAL99 4.9 56.9 1.0 H19 B:2ZW301 4.9 48.3 0.0 CE2 B:TYR98 4.9 62.4 1.0 CB B:PHE94 5.0 61.9 1.0 CA B:PHE94 5.0 61.6 1.0

D.E.Danley, E.T.Baima, M.Mansour, K.F.Fennell, B.A.Chrunyk, J.P.Mueller, S.Liu, X.Qiu. Discovery and Structural Characterization of An Allosteric Inhibitor of Bacterial Cis-Prenyltransferase. Protein Sci. 2014.
ISSN: ESSN 1469-896X
PubMed: 25287857
DOI: 10.1002/PRO.2579